(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

C16H19F2N9O3 — CID 155374697

IUPAC(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)C1C[C@@H](O)[C@H](n2cnc3c(NCC(F)F)nc(-n4cc(C)nn4)nc32)O1
InChIInChI=1S/C16H19F2N9O3/c1-7-5-27(25-24-7)16-22-12(20-4-10(17)18)11-13(23-16)26(6-21-11)15-8(28)3-9(30-15)14(29)19-2/h5-6,8-10,15,28H,3-4H2,1-2H3,(H,19,29)(H,20,22,23)/t8-,9?,15-/m1/s1
InChIKeyJAQUGMSMBFKDBF-NEVWXZNGSA-N
MW423.38 g/mol
LogP-0.21
Rot. Bonds6

About (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 155374697) has the molecular formula C16H19F2N9O3 and a molecular weight of 423.38 g/mol. Its IUPAC name is (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID155374697
Molecular FormulaC16H19F2N9O3
Molecular Weight423.38 g/mol
Exact Mass423.16
IUPAC Name(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)C1C[C@@H](O)[C@H](n2cnc3c(NCC(F)F)nc(-n4cc(C)nn4)nc32)O1
InChIInChI=1S/C16H19F2N9O3/c1-7-5-27(25-24-7)16-22-12(20-4-10(17)18)11-13(23-16)26(6-21-11)15-8(28)3-9(30-15)14(29)19-2/h5-6,8-10,15,28H,3-4H2,1-2H3,(H,19,29)(H,20,22,23)/t8-,9?,15-/m1/s1
InChIKeyJAQUGMSMBFKDBF-NEVWXZNGSA-N
XLogP-0.21
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374861
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163805288
(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374833
(2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374789
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155374699
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 155374836
(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163963408
(3aR,4R,6S,6aS)-4-[6-(2,2-difluoroethylamino)-2-prop-1-ynylpurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374705
1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
CID 131726909
(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155369623
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol
CID 102429610

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 155374697) is (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)C1C[C@@H](O)[C@H](n2cnc3c(NCC(F)F)nc(-n4cc(C)nn4)nc32)O1.
What is the InChIKey of (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is JAQUGMSMBFKDBF-NEVWXZNGSA-N. The full InChI is InChI=1S/C16H19F2N9O3/c1-7-5-27(25-24-7)16-22-12(20-4-10(17)18)11-13(23-16)26(6-21-11)15-8(28)3-9(30-15)14(29)19-2/h5-6,8-10,15,28H,3-4H2,1-2H3,(H,19,29)(H,20,22,23)/t8-,9?,15-/m1/s1.
What are the key properties of (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 423.38 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 155374697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).